desmedipham_CONF19_water

Title:	desmedipham_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402873
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H16N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
desmedipham_CONF19_water
O	1.124729	0.185784	0.944924
O	-5.495140	-1.235202	-0.142897
O	2.148502	0.606253	-1.023737
O	-5.248694	0.974460	-0.476000
N	-3.470835	-0.389192	0.007244
N	3.276368	-0.232092	0.788447
C	-2.401007	0.502795	0.071383
C	-0.054085	0.769080	0.517508
C	-1.160557	-0.047250	0.406273
C	-2.493135	1.872899	-0.170908
C	-0.127617	2.133973	0.291932
C	-1.358110	2.663588	-0.056241
C	4.579868	-0.407947	0.308665
C	5.454013	-1.114923	1.136371
C	5.046231	0.090454	-0.906745
C	2.198552	0.224160	0.120143
C	-4.780360	-0.115575	-0.226196
C	6.768153	-1.324814	0.756964
C	6.366651	-0.132404	-1.275504
C	7.235334	-0.836729	-0.456213
C	-6.911891	-1.130377	-0.361551
C	-7.508144	-2.500374	-0.165781
H	-1.065133	-1.109576	0.597113
H	-3.428124	2.335138	-0.437755
H	0.740434	2.770221	0.398552
H	-1.443830	3.726027	-0.239971
H	-3.248970	-1.353624	0.208646
H	3.116692	-0.539244	1.737211
H	5.100808	-1.503186	2.084295
H	4.405579	0.651344	-1.567363
H	7.427300	-1.874946	1.415286
H	6.714878	0.260371	-2.221740
H	8.261634	-1.000187	-0.755593
H	-7.101656	-0.765216	-1.372375
H	-7.342526	-0.418579	0.344660
H	-8.583255	-2.442905	-0.333224
H	-7.348965	-2.868893	0.847498
H	-7.100350	-3.224908	-0.870535

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C16	1.354560
O1	C8	1.382939
O2	C21	1.437352
O2	C17	1.330945
O3	C16	1.207047
O4	C17	1.212401
N5	C7	1.394377
N5	C17	1.358019
N5	H27	1.009909
N6	H28	1.009946
N6	C13	1.400081
N6	C16	1.347770
C7	C10	1.394409
C7	C9	1.397647
C8	C11	1.385361
C8	C9	1.379510
C9	H23	1.083541
C10	C12	1.388027
C10	H24	1.076604
C11	H25	1.081523
C11	C12	1.384135
C12	H26	1.081610
C13	C14	1.396081
C13	C15	1.393958
C14	H29	1.083541
C14	C18	1.383824
C15	C19	1.388941
C15	H30	1.077705
C18	C20	1.388626
C18	H31	1.081900
C19	H32	1.082080
C19	C20	1.386334
C20	H33	1.081498
C21	H35	1.091255
C21	C22	1.506896
C21	H34	1.091384
C22	H37	1.089898
C22	H38	1.089919
C22	H36	1.089589

Solvation input


CPCM Dielectric	-0.04248558Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1029.90717774	Eh
Nuclear Repulsion	1612.80254225	Eh
Electronic Energy	-2642.70971999	Eh
One Electron Energy	-4604.61337147	Eh
Two Electron Energy	1961.90365147	Eh
Potential Energy	-2055.48955888	Eh
Kinetic Energy	1025.58238114	Eh
Virial Ratio	2.00421692
Dispersion correction	-0.013651280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.18969	10.32879	0.13910
y	-6.90618	5.04232	-1.86386
z	-0.14580	1.81578	1.66998
μ [Debye]			6.37082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.90717774	Eh
Final Single Point Energy	-1029.92082902
CPCM Dielectric	-0.04248558	Eh
Nuclear Repulsion	1612.80254225	Eh
Dispersion correction	-0.013651280	Eh

Report data

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